but-3-yn-2-yl cyclobutanecarboxylate

C9H12O2 — CID 22212163

IUPACbut-3-yn-2-yl cyclobutanecarboxylate
SMILESC#CC(C)OC(=O)C1CCC1
InChIInChI=1S/C9H12O2/c1-3-7(2)11-9(10)8-5-4-6-8/h1,7-8H,4-6H2,2H3
InChIKeyOYLBHTXVPZJWBS-UHFFFAOYSA-N
MW152.19 g/mol
LogP1.35
Rot. Bonds2

About but-3-yn-2-yl cyclobutanecarboxylate

but-3-yn-2-yl cyclobutanecarboxylate (PubChem CID 22212163) has the molecular formula C9H12O2 and a molecular weight of 152.19 g/mol. Its IUPAC name is but-3-yn-2-yl cyclobutanecarboxylate.

Molecular Properties

Compound Namebut-3-yn-2-yl cyclobutanecarboxylate
PubChem CID22212163
Molecular FormulaC9H12O2
Molecular Weight152.19 g/mol
Exact Mass152.08
IUPAC Namebut-3-yn-2-yl cyclobutanecarboxylate
SMILESC#CC(C)OC(=O)C1CCC1
InChIInChI=1S/C9H12O2/c1-3-7(2)11-9(10)8-5-4-6-8/h1,7-8H,4-6H2,2H3
InChIKeyOYLBHTXVPZJWBS-UHFFFAOYSA-N
XLogP1.35
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.19
LogP ≤ 51.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of but-3-yn-2-yl cyclobutanecarboxylate?
The IUPAC name of but-3-yn-2-yl cyclobutanecarboxylate (CID 22212163) is but-3-yn-2-yl cyclobutanecarboxylate.
What is the SMILES notation for but-3-yn-2-yl cyclobutanecarboxylate?
The canonical SMILES for but-3-yn-2-yl cyclobutanecarboxylate is C#CC(C)OC(=O)C1CCC1.
What is the InChIKey of but-3-yn-2-yl cyclobutanecarboxylate?
The InChIKey is OYLBHTXVPZJWBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O2/c1-3-7(2)11-9(10)8-5-4-6-8/h1,7-8H,4-6H2,2H3.
What are the key properties of but-3-yn-2-yl cyclobutanecarboxylate?
but-3-yn-2-yl cyclobutanecarboxylate has a molecular weight of 152.19 g/mol, XLogP of 1.35, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for but-3-yn-2-yl cyclobutanecarboxylate is sourced from PubChem (CID 22212163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).